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NCID-ZINC01561861

 MMsINC code: MMs02223964
Type: Neutral
Formula: C16H15NO3
SMILES:   OC(C(\N=C\c1ccccc1)C(O)=O)c1ccccc1
InChI:   InChI=1/C16H15NO3/c18-15(13-9-5-2-6-10-13)14(16(19)20)17-11-12-7-3-1-4-8-12/h1-11,14-15,18H,(H,19,20)/b17-11+/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.3 g/mol  logS: -3.04696  SlogP: 2.3878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573062  Sterimol/B1: 3.1047  Sterimol/B2: 3.64652  Sterimol/B3: 4.0588
  Sterimol/B4: 4.32962  Sterimol/L: 16.3415 
 
 Surface and Volume Properties
  Accessible surface: 511.768  Positive charged surface: 287.903  Negative charged surface: 223.865  Volume: 262.75
  Hydrophobic surface: 393.528  Hydrophilic surface: 118.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02223965
NCID-ZINC01561861